mirror of https://github.com/pfloos/quack
87 lines
4.1 KiB
Fortran
87 lines
4.1 KiB
Fortran
subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Print one-electron energies and other stuff for evGW
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcGM(nspin)
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double precision,intent(in) :: Conv
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGW(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGW(nO(ispin),ispin)
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LUMO(ispin) = eGW(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGW(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A20,I1,A1,I1,A16)')' Self-consistent evG',nSCF,'W',nSCF,'@UHF calculation'
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elseif(nSCF < 100) then
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write(*,'(1X,A20,I2,A1,I2,A16)')' Self-consistent evG',nSCF,'W',nSCF,'@UHF calculation'
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else
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write(*,'(1X,A20,I3,A1,I3,A16)')' Self-consistent evG',nSCF,'W',nSCF,'@UHF calculation'
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end if
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF (eV) ','|','Sig_GW (eV) ','|','Z ','|','e_GW (eV) ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'evGW@UHF HOMO energy = ',maxval(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'evGW@UHF LUMO energy = ',minval(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'evGW@UHF HOMO-LUMO gap = ',(minval(LUMO)-maxval(HOMO))*HaToeV,' eV'
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'RPA@evG@UHFW total energy = ',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') 'RPA@evG@UHFW correlation energy = ',EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@evG@UHFW total energy = ',ENuc + EUHF + sum(EcGM),' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@evG@UHFW correlation energy = ',sum(EcGM),' au'
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,*)
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end subroutine
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